but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one

C34H33F3N6O6 — CID 66871139

IUPACbut-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3C[C@@H](C)N[C@@H](C)C3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C30H29F3N6O2.C4H4O4/c1-17-15-38(16-18(2)36-17)25-9-7-21(12-23(25)30(31,32)33)39-28-22-11-19(20-6-10-27(41-4)35-13-20)5-8-24(22)34-14-26(28)37(3)29(39)40;5-3(6)1-2-4(7)8/h5-14,17-18,36H,15-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t17-,18+;
InChIKeyFDTHAGSYGKWNAI-GNXQHMNLSA-N
MW678.67 g/mol
LogP4.87
Rot. Bonds6

About but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one

but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one (PubChem CID 66871139) has the molecular formula C34H33F3N6O6 and a molecular weight of 678.67 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
PubChem CID66871139
Molecular FormulaC34H33F3N6O6
Molecular Weight678.67 g/mol
Exact Mass678.24
IUPAC Namebut-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3C[C@@H](C)N[C@@H](C)C3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C30H29F3N6O2.C4H4O4/c1-17-15-38(16-18(2)36-17)25-9-7-21(12-23(25)30(31,32)33)39-28-22-11-19(20-6-10-27(41-4)35-13-20)5-8-24(22)34-14-26(28)37(3)29(39)40;5-3(6)1-2-4(7)8/h5-14,17-18,36H,15-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t17-,18+;
InChIKeyFDTHAGSYGKWNAI-GNXQHMNLSA-N
XLogP4.87
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.67
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one (CID 66871139) is but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3C[C@@H](C)N[C@@H](C)C3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The InChIKey is FDTHAGSYGKWNAI-GNXQHMNLSA-N. The full InChI is InChI=1S/C30H29F3N6O2.C4H4O4/c1-17-15-38(16-18(2)36-17)25-9-7-21(12-23(25)30(31,32)33)39-28-22-11-19(20-6-10-27(41-4)35-13-20)5-8-24(22)34-14-26(28)37(3)29(39)40;5-3(6)1-2-4(7)8/h5-14,17-18,36H,15-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t17-,18+;.
What are the key properties of but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one has a molecular weight of 678.67 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 66871139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).